bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate

C14H14Br11FO2 — CID 141260589

IUPACbromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
SMILESCC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr
InChIInChI=1S/C14H14Br11FO2/c1-8(9(27)28-25)7-11(17,18)14(23,24)13(21,22)10(15,16)5-3-2-4-6-12(19,20)26/h7H,2-6H2,1H3
InChIKeyVSDGKSFYEHRVPQ-UHFFFAOYSA-N
MW1112.21 g/mol
LogP11.09
Rot. Bonds11

About bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate

bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate (PubChem CID 141260589) has the molecular formula C14H14Br11FO2 and a molecular weight of 1112.21 g/mol. Its IUPAC name is bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate.

Molecular Properties

Compound Namebromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
PubChem CID141260589
Molecular FormulaC14H14Br11FO2
Molecular Weight1112.21 g/mol
Exact Mass1101.20
IUPAC Namebromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
SMILESCC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr
InChIInChI=1S/C14H14Br11FO2/c1-8(9(27)28-25)7-11(17,18)14(23,24)13(21,22)10(15,16)5-3-2-4-6-12(19,20)26/h7H,2-6H2,1H3
InChIKeyVSDGKSFYEHRVPQ-UHFFFAOYSA-N
XLogP11.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.21
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate with MolForge

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Related Compounds

fluoro (Z)-2-(bromomethyl)non-2-enoate
CID 142927722
Bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate
CID 141260588
4,9,9,9-Tetrabromo-2-methylnon-2-enoic acid
CID 173439218
(E)-14-bromo-2-methyltetradec-2-enoate
CID 21126147

Frequently Asked Questions

What is the IUPAC name of bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate?
The IUPAC name of bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate (CID 141260589) is bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate.
What is the SMILES notation for bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate?
The canonical SMILES for bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate is CC(=CC(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)CCCCCC(F)(Br)Br)C(=O)OBr.
What is the InChIKey of bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate?
The InChIKey is VSDGKSFYEHRVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br11FO2/c1-8(9(27)28-25)7-11(17,18)14(23,24)13(21,22)10(15,16)5-3-2-4-6-12(19,20)26/h7H,2-6H2,1H3.
What are the key properties of bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate?
bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate has a molecular weight of 1112.21 g/mol, XLogP of 11.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 4,4,5,5,6,6,7,7,13,13-decabromo-13-fluoro-2-methyltridec-2-enoate is sourced from PubChem (CID 141260589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).